MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
5	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	-x,y,z,-1	{ m'₁₀₀ \| 0 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
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9	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
10	-x+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
11	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
12	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
13	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
14	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
15	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
16	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }

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Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.23450	0.11310	1.	8	0,m_y,m_z	1.4(1)	3.9(1)	4.14
Fe2	Fe	0.00000	0.00000	0.00000	0.995	4	0,m_y,m_z	0.0	-4.1(1)	4.10
Mn1	Mn	0.00000	0.48120	0.25000	0.937	4	0,m_y,0	-1.88(2)	0.0	1.88

Non-magnetic atoms:

Label	Atom type	y	z	Occupancy	Multiplicity
Mn2	Mn	0.00000	0.00000	0.005	4
Fe3	Fe	0.48120	0.25000	0.063	4
O1	O	0.81880	0.25000	1.	4
O2	O	0.34690	0.04730	1.	8
O3	O	0.09920	0.14100	1.	8

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.23450	0.11310	0,m_y,m_z	0.00000	1.40000	3.90000
2	0.50000	0.23450	0.38690	0,m_y,-m_z	0.00000	1.40000	-3.90000
3	0.50000	0.76550	0.88690	0,m_y,m_z	0.00000	1.40000	3.90000
4	0.50000	0.76550	0.61310	0,m_y,-m_z	0.00000	1.40000	-3.90000
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5	0.00000	0.73450	0.11310	0,m_y,m_z	0.00000	1.40000	3.90000
6	0.00000	0.73450	0.38690	0,m_y,-m_z	0.00000	1.40000	-3.90000
7	0.00000	0.26550	0.88690	0,m_y,m_z	0.00000	1.40000	3.90000
8	0.00000	0.26550	0.61310	0,m_y,-m_z	0.00000	1.40000	-3.90000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	0.00000	-4.10000
2	0.00000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	4.10000
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3	0.50000	0.50000	0.00000	0,m_y,m_z	0.00000	0.00000	-4.10000
4	0.50000	0.50000	0.50000	0,m_y,-m_z	0.00000	0.00000	4.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.48120	0.25000	0,m_y,0	0.00000	-1.88000	0.00000
2	0.00000	0.51880	0.75000	0,m_y,0	0.00000	-1.88000	0.00000
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3	0.50000	0.98120	0.25000	0,m_y,0	0.00000	-1.88000	0.00000
4	0.50000	0.01880	0.75000	0,m_y,0	0.00000	-1.88000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Mn2:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.50000
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3	0.50000	0.50000	0.00000
4	0.50000	0.50000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Fe3:

Atom	x	y	z
1	0.00000	0.48120	0.25000
2	0.00000	0.51880	0.75000
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3	0.50000	0.98120	0.25000
4	0.50000	0.01880	0.75000

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00000	0.81880	0.25000
2	0.00000	0.18120	0.75000
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3	0.50000	0.31880	0.25000
4	0.50000	0.68120	0.75000

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.00000	0.34690	0.04730
2	0.00000	0.34690	0.45270
3	0.00000	0.65310	0.95270
4	0.00000	0.65310	0.54730
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5	0.50000	0.84690	0.04730
6	0.50000	0.84690	0.45270
7	0.50000	0.15310	0.95270
8	0.50000	0.15310	0.54730

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.00000	0.09920	0.14100
2	0.00000	0.09920	0.35900
3	0.00000	0.90080	0.85900
4	0.00000	0.90080	0.64100
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5	0.50000	0.59920	0.14100
6	0.50000	0.59920	0.35900
7	0.50000	0.40080	0.85900
8	0.50000	0.40080	0.64100

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Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.23450	0.11310	1.	8	0,m_y,m_z	1.4(1)	3.9(1)	4.14
Fe2	Fe	0.00000	0.00000	0.00000	0.995	4	0,m_y,m_z	0.0	-4.1(1)	4.10
Mn1	Mn	0.00000	0.48120	0.25000	0.937	4	0,m_y,0	-1.88(2)	0.0	1.88

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	5

MAGNDATA: A Collection of magnetic structures with portable cif-type files